| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide
|
Kazemian, Mohammad Amin
|
|
2012
|
18 |
12 |
p. 5075-5088
|
article
|
| 2 |
Bis-dibenzo[a.i]fluorenylidene, does it exist as stable 1,2-diradical?
|
Kanawati, Basem
|
|
2012
|
18 |
12 |
p. 5089-5095
|
article
|
| 3 |
Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine
|
Bakalska, Rumyana I.
|
|
2012
|
18 |
12 |
p. 5133-5146
|
article
|
| 4 |
Computational investigation on microsolvation of the osmolyte glycine betaine [GB (H2O)1-7]
|
Venkatesan, Srinivasadesikan
|
|
2012
|
18 |
12 |
p. 5017-5028
|
article
|
| 5 |
DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na+ and K+
|
Nguan, Hockseng
|
|
2012
|
18 |
12 |
p. 5041-5050
|
article
|
| 6 |
Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study
|
Zuo, Zhi-Jun
|
|
2012
|
18 |
12 |
p. 5107-5111
|
article
|
| 7 |
First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube
|
Song, Dong Mei
|
|
2012
|
18 |
12 |
p. 5035-5040
|
article
|
| 8 |
Identification of old drugs as potential inhibitors of HIV-1 integrase – human LEDGF/p75 interaction via molecular docking
|
Hu, Guoping
|
|
2012
|
18 |
12 |
p. 4995-5003
|
article
|
| 9 |
Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds
|
Tan, Bisheng
|
|
2012
|
18 |
12 |
p. 5127-5132
|
article
|
| 10 |
Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise
|
Feng, Li-Qiang
|
|
2012
|
18 |
12 |
p. 5097-5106
|
article
|
| 11 |
Interaction between an icosahedron Li13 cluster and a graphene layer doped with a hydrogen atom
|
Rangel, Eduardo
|
|
2012
|
18 |
12 |
p. 5029-5033
|
article
|
| 12 |
Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis
|
Esrafili, Mehdi D.
|
|
2012
|
18 |
12 |
p. 5005-5016
|
article
|
| 13 |
Leishmania donovani pteridine reductase 1: comparative protein modeling and protein–ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum
|
Sahi, Shakti
|
|
2012
|
18 |
12 |
p. 5065-5073
|
article
|
| 14 |
RETRACTED ARTICLE: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants
|
Pan, Tongyan
|
|
2012
|
18 |
12 |
p. 5113-5126
|
article
|
| 15 |
Ruthenium hydride-catalyzed regioselective addition of benzaldehyde to dienes leading to β,γ-unsaturated ketones: a DFT study
|
Meng, Qingxi
|
|
2012
|
18 |
12 |
p. 4955-4963
|
article
|
| 16 |
Selectivity and activation of dopamine D3R from molecular dynamics
|
Feng, Zhiwei
|
|
2012
|
18 |
12 |
p. 5051-5063
|
article
|
| 17 |
Selectivity and activation of dopamine D3R from molecular dynamics
|
Feng, Zhiwei
|
|
|
18 |
12 |
p. 5051-5063
|
article
|
| 18 |
Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods
|
Jimenez-Lopez, Jose C.
|
|
2012
|
18 |
12 |
p. 4965-4984
|
article
|
| 19 |
Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods
|
Jimenez-Lopez, Jose C.
|
|
|
18 |
12 |
p. 4965-4984
|
article
|
| 20 |
Theoretical study on ion-pair recognition of M+X- (M = Li, Na, K and X = F, Cl, Br) by formylaminocalix[4]arene derivatives
|
Xie, Ju
|
|
2012
|
18 |
12 |
p. 4985-4993
|
article
|
Journal description